New microcanonical examples.

[unres.git] / examples / unres / new / microcanonical / RESPA / ff_1l2y / 1L2Y_micro.inp

diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp
index abdeb80..8cdd083 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp
+++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp
@@ -1,15 +1,12 @@
 1L2Y microcanonical simulation with A-MTS algorithm in ff_1l2y
-SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA
-nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0                  &
-tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512  
+SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2 RESPA
+nstep=1000000  ntwe=10000 ntwx=10000  dt=0.01 damax=20.0 dvmax=20.0 lang=0     &
+t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=1024
 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
 WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
 WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
 WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0                                         &
 CUTOFF=7.00000 WCORR4=0.00000
 ../../../1L2Y.pdb
-22
- D   ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
- SER D  
  0
  0